Sfoglia per Autore
Structural and Spectroscopic Properties of Water around Small Hydrophobic Solutes
2012-01-01 Montagna, M; Sterpone, F; Guidoni, Leonardo
Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene
2012-01-01 Barborini, Matteo; Sorella, S; Guidoni, Leonardo
Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals.
2012-01-01 Bovi, D; Guidoni, Leonardo
The Impact of Nitric Oxide Toxicity on the Evolution of the Glutathione Transferase Superfamily. A proposal for an evolutionary driving force.
2013-01-01 Bocedi, Alessio; Fabrini, Raffaele; Farrotti, Andrea; Stella, Lorenzo; Ketterman Albert, J.; Pedersen Jens, Z.; Allocati, Nerino; Lau Peter, C. K.; Grosse, Stephan; Eltis Lindsay, D.; Ruzzini, Antonio; Edwards Thomas, E.; Morici, Laura; Del Grosso, Erica; Guidoni, Leonardo; Bovi, Daniele; Lo Bello, Mario; Federici, Giorgio; Parker Michael, W.; Board Philip, G.; Ricci, Giorgio
Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments
2013-01-01 Zhang, Chao; Khaliullin Rustam, Z.; Bovi, Daniele; Guidoni, Leonardo; Kuehne Thomas, D.
The S-2 State of the Oxygen-Evolving Complex of Photosystem II Explored by QM/MM Dynamics: Spin Surfaces and Metastable States Suggest a Reaction Path Towards the S-3 State
2013-01-01 Bovi, Daniele; Narzi, Daniele; Guidoni, Leonardo
Protein field effect on the dark state of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo / Molecular Mechanics
2013-01-01 Coccia, Emanuele; Varsano, D; Guidoni, Leonardo
Theoretical optical spectroscopy of complex systems
2013-01-01 Conte A., Mosca; Violante, C.; Missori, M.; Bechstedt, F.; Teodonio, L.; Ippoliti, E.; Carloni, P.; Guidoni, Leonardo; Pulci, O.
Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst
2013-01-01 Mattioli, Giuseppe; Giannozzi, Paolo; Bonapasta Aldo, Amore; Guidoni, Leonardo
Protonated pyrimidine nucleosides probed by IRMPD spectroscopy
2013-01-01 Filippi, Antonello; Fraschetti, Caterina; Rondino, Flaminia; Piccirillo, Susanna; Steinmetz, Vincent; Guidoni, Leonardo; Speranza, Maurizio
Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study
2013-01-01 Bellagamba, Marco; Bencivenni, Luigi; Gontrani, Lorenzo; Guidoni, Leonardo; Sadun, Claudia
Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule
2013-01-01 Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo
Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green's Function Theory level
2014-01-01 Varsano, Daniele; Coccia, Emanuele; Pulci, Olivia; Conte Adriano, Mosca; Guidoni, Leonardo
Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities
2014-01-01 Varsano, Daniele; Barborini, Matteo; Guidoni, Leonardo
Asymmetric Environmental Effects on the Structure and Vibrations of cis-[Pt(NH3)(2)Cl-2] in Condensed Phases
2014-01-01 Zhang, Chao; Naziga Emmanuel, Baribefe; Guidoni, Leonardo
Vibrational Signatures of S-Nitrosoglutathione as Gaseous, Protonated Species
2014-01-01 Gregori, Barbara; Guidoni, Leonardo; Chiavarino, Barbara; Scuderi, Debora; Nicol, Edith; Frison, Gilles; Fornarini, Simonetta; Crestoni Maria, Elisa
Pathway for Mn-cluster oxidation by tyrosine-Z in the S-2 state of photosystem II
2014-01-01 Narzi, Daniele; Bovi, Daniele; Guidoni, Leonardo
The origin of the chemoselectivity in the Cp2TiCl2/MAO catalyst for the polymerization of 1,3-butadiene explored by Density Functional Theory
2014-01-01 Montagna, Maria; Ricci, Giovanni; Leone, Giuseppe; Masi, Francesco; Guidoni, Leonardo
Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin
2014-01-01 Coccia, Emanuele; Varsano, Daniele; Guidoni, Leonardo
Fermi Resonance as a Tool for Probing Peridinin Environment
2014-01-01 Kish, Elizabeth; Pinto Maria Manuela, Mendes; Bovi, Daniele; Basire, Marie; Guidoni, Leonardo; Vuilleumier, Rodolphe; Robert, Bruno; Spezia, Riccardo; Mezzetti, Alberto
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Structural and Spectroscopic Properties of Water around Small Hydrophobic Solutes | 1-gen-2012 | Montagna, M; Sterpone, F; Guidoni, Leonardo | |
| Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene | 1-gen-2012 | Barborini, Matteo; Sorella, S; Guidoni, Leonardo | |
| Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals. | 1-gen-2012 | Bovi, D; Guidoni, Leonardo | |
| The Impact of Nitric Oxide Toxicity on the Evolution of the Glutathione Transferase Superfamily. A proposal for an evolutionary driving force. | 1-gen-2013 | Bocedi, Alessio; Fabrini, Raffaele; Farrotti, Andrea; Stella, Lorenzo; Ketterman Albert, J.; Pedersen Jens, Z.; Allocati, Nerino; Lau Peter, C. K.; Grosse, Stephan; Eltis Lindsay, D.; Ruzzini, Antonio; Edwards Thomas, E.; Morici, Laura; Del Grosso, Erica; Guidoni, Leonardo; Bovi, Daniele; Lo Bello, Mario; Federici, Giorgio; Parker Michael, W.; Board Philip, G.; Ricci, Giorgio | |
| Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments | 1-gen-2013 | Zhang, Chao; Khaliullin Rustam, Z.; Bovi, Daniele; Guidoni, Leonardo; Kuehne Thomas, D. | |
| The S-2 State of the Oxygen-Evolving Complex of Photosystem II Explored by QM/MM Dynamics: Spin Surfaces and Metastable States Suggest a Reaction Path Towards the S-3 State | 1-gen-2013 | Bovi, Daniele; Narzi, Daniele; Guidoni, Leonardo | |
| Protein field effect on the dark state of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo / Molecular Mechanics | 1-gen-2013 | Coccia, Emanuele; Varsano, D; Guidoni, Leonardo | |
| Theoretical optical spectroscopy of complex systems | 1-gen-2013 | Conte A., Mosca; Violante, C.; Missori, M.; Bechstedt, F.; Teodonio, L.; Ippoliti, E.; Carloni, P.; Guidoni, Leonardo; Pulci, O. | |
| Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst | 1-gen-2013 | Mattioli, Giuseppe; Giannozzi, Paolo; Bonapasta Aldo, Amore; Guidoni, Leonardo | |
| Protonated pyrimidine nucleosides probed by IRMPD spectroscopy | 1-gen-2013 | Filippi, Antonello; Fraschetti, Caterina; Rondino, Flaminia; Piccirillo, Susanna; Steinmetz, Vincent; Guidoni, Leonardo; Speranza, Maurizio | |
| Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study | 1-gen-2013 | Bellagamba, Marco; Bencivenni, Luigi; Gontrani, Lorenzo; Guidoni, Leonardo; Sadun, Claudia | |
| Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule | 1-gen-2013 | Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo | |
| Ground state structures and electronic excitations of biological chromophores at Quantum Monte Carlo/Many Body Green's Function Theory level | 1-gen-2014 | Varsano, Daniele; Coccia, Emanuele; Pulci, Olivia; Conte Adriano, Mosca; Guidoni, Leonardo | |
| Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities | 1-gen-2014 | Varsano, Daniele; Barborini, Matteo; Guidoni, Leonardo | |
| Asymmetric Environmental Effects on the Structure and Vibrations of cis-[Pt(NH3)(2)Cl-2] in Condensed Phases | 1-gen-2014 | Zhang, Chao; Naziga Emmanuel, Baribefe; Guidoni, Leonardo | |
| Vibrational Signatures of S-Nitrosoglutathione as Gaseous, Protonated Species | 1-gen-2014 | Gregori, Barbara; Guidoni, Leonardo; Chiavarino, Barbara; Scuderi, Debora; Nicol, Edith; Frison, Gilles; Fornarini, Simonetta; Crestoni Maria, Elisa | |
| Pathway for Mn-cluster oxidation by tyrosine-Z in the S-2 state of photosystem II | 1-gen-2014 | Narzi, Daniele; Bovi, Daniele; Guidoni, Leonardo | |
| The origin of the chemoselectivity in the Cp2TiCl2/MAO catalyst for the polymerization of 1,3-butadiene explored by Density Functional Theory | 1-gen-2014 | Montagna, Maria; Ricci, Giovanni; Leone, Giuseppe; Masi, Francesco; Guidoni, Leonardo | |
| Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin | 1-gen-2014 | Coccia, Emanuele; Varsano, Daniele; Guidoni, Leonardo | |
| Fermi Resonance as a Tool for Probing Peridinin Environment | 1-gen-2014 | Kish, Elizabeth; Pinto Maria Manuela, Mendes; Bovi, Daniele; Basire, Marie; Guidoni, Leonardo; Vuilleumier, Rodolphe; Robert, Bruno; Spezia, Riccardo; Mezzetti, Alberto |
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